GENERAL INFO

Title: /6H2O/6Agua-solo/acidity/water CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498871
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -458.400562625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 3.0013 -0.2955 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741

JOB |

Energies

Energy Value Units
SCF Done: -458.400562625 Eh
Zero-point correction 0.130824 Eh
Thermal correction to Energy 0.146048 Eh
Thermal correction to Enthalpy 0.146992 Eh
Thermal correction to Gibbs Free Energy 0.087739 Eh
Sum of electronic and zero-point Energies -458.269739 Eh
Sum of electronic and thermal Energies -458.254515 Eh
Sum of electronic and thermal Enthalpies -458.253571 Eh
Sum of electronic and thermal Free Energies -458.312823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 3.0013 -0.2955 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741

JOB |

Energies

Energy Value Units
SCF Done: -458.400562625 Eh

Energy Value Units
HF -458.4005626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 3.0013 -0.2955 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741

JOB |

Energies

Energy Value Units
SCF Done: -458.400562625 Eh

Energy Value Units
HF -458.4005626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 3.0013 -0.2955 4.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4659 -50.2172 -45.4065 0.4679 -1.2145 -1.4741

JOB |

Energies

Energy Value Units
SCF Done: -458.416424687 Eh

Energy Value Units
HF -458.4164247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7768 2.8122 -0.2806 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5922 -49.5297 -45.1118 0.3995 -1.2086 -1.4625

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